(4aR,8aR)-2-(2-aminopyridine-4-carbonyl)-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 346340
• Molecular Formular: C19H27N5O3
• Molecular Mass: 373.44938
• Monoisotopic Mass: 373.21138975
• SMILES: C(=O)(N1C[C@@H]2[C@@](CCN(C(=O)c3cc(ncc3)N)C2)(CC1)O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)N1CC[C@]2([C@@H](C1)CN(CC2)C(=O)c1ccnc(c1)N)O
• InChI: InChI=1S/C19H27N5O3/c20-16-11-14(3-6-21-16)17(25)23-9-4-19(27)5-10-24(13-15(19)12-23)18(26)22-7-1-2-8-22/h3,6,11,15,27H,1-2,4-5,7-10,12-13H2,(H2,20,21)/t15-,19-/m1/s1
• InChIKey: VCBSVQAUQCNHFB-DNVCBOLYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-2-(2-aminopyridine-4-carbonyl)-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aR,8aR)-2-(2-aminopyridine-4-carbonyl)-7-(pyrrolidine-1-carbonyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• Synonyms: (4aR*,8aR*)-2-(2-aminoisonicotinoyl)-7-(pyrrolidin-1-ylcarbonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.386757
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4131019
• LogD (pH = 7.4): -1.2934496
• Log P: -1.2916704
• Molar Refractivity: 102.2905 cm^3
• Polarizability: 38.182938 Å^3
• Polar Surface Area: 103.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.4
• LOG S: -2.89
• Polar Surface Area: 103.0 Å^2
• Rotatable Bonds: 1